(2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 108150
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: ON1CCC[C@]1(C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: ON1CCC[C@]1(C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-11(16)13(7-4-8-14(13)18)12(17)19-9-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2,(H,15,16)/t13-/m0/s1
• InChIKey: QUEZOTQTJWELAF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: CARBOBENZOXYHYDROXY-L-PROLINE

Database IDs

• PubChem SID: 162106113
• PubChem CID: 25021379

CALCULATED PROPERTIES

• Acid pKa: 3.6854446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5631707
• LogD (pH = 7.4): -2.0615814
• Log P: 1.2496977
• Molar Refractivity: 65.4101 cm^3
• Polarizability: 25.984592 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206245

MP Biomedicals Rare Chemical collection